tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate

C23H32N2O4 — CID 176960602

IUPACtert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate
SMILESC=C(/C=C\C(=C)C(C)CCN(C)C(=O)OC(C)(C)C)NC(=O)Oc1ccccc1
InChIInChI=1S/C23H32N2O4/c1-17(18(2)15-16-25(7)22(27)29-23(4,5)6)13-14-19(3)24-21(26)28-20-11-9-8-10-12-20/h8-14,18H,1,3,15-16H2,2,4-7H3,(H,24,26)/b14-13-
InChIKeyDTNZZPSSPFRHHP-YPKPFQOOSA-N
MW400.52 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate

tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate (PubChem CID 176960602) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate
PubChem CID176960602
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate
SMILESC=C(/C=C\C(=C)C(C)CCN(C)C(=O)OC(C)(C)C)NC(=O)Oc1ccccc1
InChIInChI=1S/C23H32N2O4/c1-17(18(2)15-16-25(7)22(27)29-23(4,5)6)13-14-19(3)24-21(26)28-20-11-9-8-10-12-20/h8-14,18H,1,3,15-16H2,2,4-7H3,(H,24,26)/b14-13-
InChIKeyDTNZZPSSPFRHHP-YPKPFQOOSA-N
XLogP5.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747
tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
CID 163823018
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate (CID 176960602) is tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate is C=C(/C=C\C(=C)C(C)CCN(C)C(=O)OC(C)(C)C)NC(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate?
The InChIKey is DTNZZPSSPFRHHP-YPKPFQOOSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-17(18(2)15-16-25(7)22(27)29-23(4,5)6)13-14-19(3)24-21(26)28-20-11-9-8-10-12-20/h8-14,18H,1,3,15-16H2,2,4-7H3,(H,24,26)/b14-13-.
What are the key properties of tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate?
tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(5Z)-3-methyl-4-methylidene-7-(phenoxycarbonylamino)octa-5,7-dienyl]carbamate is sourced from PubChem (CID 176960602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).